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Molecule
1,1′-[(1R)-1-[[[(2,3-Dihydroxypropoxy)Hydroxyphosphinyl]Oxy]Methyl]-1,2-Ethanediyl] Dihexadecanoate Sodium Salt (1:1)
CAS: 200880-41-7 · C38H75NaO10P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 200880-41-7
- Molecular Formula
- C38H75NaO10P
- Molecular Mass
- 745.97 g/mol
Identifiers
CAS Registry Number
200880-41-7
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC.[Na]
InChI Key
ZDTRCZFSIBOLMV-ODZMYOIVSA-N
InChI
InChI=1S/C38H75O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,39-40H,3-34H2,1-2H3,(H,43,44);/t35?,36-;/m1./s1
Names and Synonyms
- 1,1′-[(1R)-1-[[[(2,3-Dihydroxypropoxy)Hydroxyphosphinyl]Oxy]Methyl]-1,2-Ethanediyl] Dihexadecanoate Sodium Salt (1:1) Systematic Name
- Hexadecanoic acid, 1,1′-[(1R)-1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] ester, sodium salt (1:1) Synonym
- Hexadecanoic acid, (1R)-1-[[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl ester, monosodium salt Synonym
- 1,1′-[(1R)-1-[[[(2,3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] dihexadecanoate sodium salt (1:1) Synonym
- Coatsome MG 6060LS Synonym
- MG 6060LS Synonym
- 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1′-rac-glycerol) sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 745.97 g/mol | CAS Common Chemistry |
| 745.9719999999993 g/mol | RDKit | |
| 745.972 g/mol | RDKit | |
| 746.98 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C38H75O10P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h35-36,39-40H,3-34H2,1-2H3,(H,43,44);/t35?,36-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDTRCZFSIBOLMV-ODZMYOIVSA-N | CAS Common Chemistry |
| Name | 1,1′-[(1R)-1-[[[(2,3-Dihydroxypropoxy)hydroxyphosphinyl]oxy]methyl]-1,2-ethanediyl] dihexadecanoate sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 38 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 148.82 Ų | RDKit |
| 162.41 Ų | chempirical lib | |
| LogP | 9.510000000000003 | RDKit |
| 9.51 | RDKit | |
| Molar Refractivity | 202.03889999999927 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9474 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 745.4995545099998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 745.97 g/mol. Edit any field — others recompute live.
